Chemical ID: 4821188

CC1(CC2(CCO1)N3C(CC(=N3)c4ccc(cc4Cl)Cl)c5cc(ccc5O2)Br)C
Chemical ID:
4821188
Name [?]:
None
SMILES [?]:
CC1(CC2(CCO1)N3C(CC(=N3)c4ccc(cc4Cl)Cl)c5cc(ccc5O2)Br)C
InChi [?]:
InChI=1/C22H21BrCl2N2O2/c1-21(2)12-22(7-8-28-21)27-19(16-9-13(23)3-6-20(16)29-22)11-18(26-27)15-5-4-14(24)10-17(15)25/h3-6,9-10,19H,7-8,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,24,15,14,25,5,6,22,17,10,3,23,16,13,21,18,11,9,26,2,4,28,20,19,12,8,7,27/E:(1,2)/rA:29cCCCCCCONCCCNCCCCCCClClCCCCCCOBrC/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s16;s9;s21;d22;s23;d24;d21s25;s4s26;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21BrCl2N2O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:3
ZAP Information [?]
Total:10.7175
Area:586.028
Solvation:-3.93315
Coulombic:-22.9582
Bond Count [?]
All:33
Single:26
Double:7
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:496.224
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.86
LogP (Chemaxon):6.32

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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